CID 736519

29527-27-3

Structural Information

Molecular Formula
C9H8ClN3S
SMILES
CN1C(=NNC1=S)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C9H8ClN3S/c1-13-8(11-12-9(13)14)6-2-4-7(10)5-3-6/h2-5H,1H3,(H,12,14)
InChIKey
HAWRMYDVPCGDJW-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-4-methyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

21
Patents

225.01274 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.02002 146.8
[M+Na]+ 248.00196 162.0
[M+NH4]+ 243.04656 155.4
[M+K]+ 263.97590 154.1
[M-H]- 224.00546 149.2
[M+Na-2H]- 245.98741 154.0
[M]+ 225.01219 150.4
[M]- 225.01329 150.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe